15-phenyl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene

C33H18N2S — CID 118616023

IUPAC15-phenyl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene
SMILESc1ccc(-c2ccc3c4c5sc6ccccc6c5cc5c6cc7ccccc7nc6n(c3c2)c54)cc1
InChIInChI=1S/C33H18N2S/c1-2-8-19(9-3-1)20-14-15-23-28(17-20)35-31-24(26-16-21-10-4-6-12-27(21)34-33(26)35)18-25-22-11-5-7-13-29(22)36-32(25)30(23)31/h1-18H
InChIKeyYJJNSYUEXVAFQV-UHFFFAOYSA-N
MW474.59 g/mol
LogP9.42
Rot. Bonds1

About 15-phenyl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene

15-phenyl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene (PubChem CID 118616023) has the molecular formula C33H18N2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 15-phenyl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene.

Molecular Properties

Compound Name15-phenyl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene
PubChem CID118616023
Molecular FormulaC33H18N2S
Molecular Weight474.59 g/mol
Exact Mass474.12
IUPAC Name15-phenyl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene
SMILESc1ccc(-c2ccc3c4c5sc6ccccc6c5cc5c6cc7ccccc7nc6n(c3c2)c54)cc1
InChIInChI=1S/C33H18N2S/c1-2-8-19(9-3-1)20-14-15-23-28(17-20)35-31-24(26-16-21-10-4-6-12-27(21)34-33(26)35)18-25-22-11-5-7-13-29(22)36-32(25)30(23)31/h1-18H
InChIKeyYJJNSYUEXVAFQV-UHFFFAOYSA-N
XLogP9.42
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 15-phenyl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene with MolForge

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Related Compounds

16-dibenzothiophen-3-yl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene
CID 118616199
16-(9-phenylcarbazol-2-yl)-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene
CID 118616201
9,31-bis(2,4-diphenylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene
CID 169289558
24-dibenzothiophen-2-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene;16-phenyl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene
CID 157103134
16-naphthalen-1-yl-27-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene
CID 129092559
3,25-dideuterio-8,30-bis(3,5-ditert-butylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene
CID 169289661
7-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4(9),5,7,10,13,15,17,19,22,24,26,28-tetradecaene
CID 129092639
25-naphthalen-2-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21(26),22,24-tetradecaene;23-(9-phenylcarbazol-3-yl)-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21(26),22,24-tetradecaene;15-phenyl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13(18),14,16,20,22,24,26,28-tetradecaene
CID 158928332
24-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 155335491
16-phenyl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene
CID 129092566
24-dibenzothiophen-3-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21(26),22,24-tetradecaene
CID 129092554
30-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.013,18.023,31.024,29]dotriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,31-pentadecaene
CID 139436351

Frequently Asked Questions

What is the IUPAC name of 15-phenyl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene?
The IUPAC name of 15-phenyl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene (CID 118616023) is 15-phenyl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene.
What is the SMILES notation for 15-phenyl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene?
The canonical SMILES for 15-phenyl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene is c1ccc(-c2ccc3c4c5sc6ccccc6c5cc5c6cc7ccccc7nc6n(c3c2)c54)cc1.
What is the InChIKey of 15-phenyl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene?
The InChIKey is YJJNSYUEXVAFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18N2S/c1-2-8-19(9-3-1)20-14-15-23-28(17-20)35-31-24(26-16-21-10-4-6-12-27(21)34-33(26)35)18-25-22-11-5-7-13-29(22)36-32(25)30(23)31/h1-18H.
What are the key properties of 15-phenyl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene?
15-phenyl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene has a molecular weight of 474.59 g/mol, XLogP of 9.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-phenyl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene is sourced from PubChem (CID 118616023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).